methyl 5-bromo-3-methoxy-2-nitrobenzoate

C9H8BrNO5 — CID 3527523

IUPACmethyl 5-bromo-3-methoxy-2-nitrobenzoate
SMILESCOC(=O)c1cc(Br)cc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO5/c1-15-7-4-5(10)3-6(9(12)16-2)8(7)11(13)14/h3-4H,1-2H3
InChIKeyLIWLUNKRDRBKKO-UHFFFAOYSA-N
MW290.07 g/mol
LogP2.15
Rot. Bonds3

About methyl 5-bromo-3-methoxy-2-nitrobenzoate

methyl 5-bromo-3-methoxy-2-nitrobenzoate (PubChem CID 3527523) has the molecular formula C9H8BrNO5 and a molecular weight of 290.07 g/mol. Its IUPAC name is methyl 5-bromo-3-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-3-methoxy-2-nitrobenzoate
PubChem CID3527523
Molecular FormulaC9H8BrNO5
Molecular Weight290.07 g/mol
Exact Mass288.96
IUPAC Namemethyl 5-bromo-3-methoxy-2-nitrobenzoate
SMILESCOC(=O)c1cc(Br)cc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO5/c1-15-7-4-5(10)3-6(9(12)16-2)8(7)11(13)14/h3-4H,1-2H3
InChIKeyLIWLUNKRDRBKKO-UHFFFAOYSA-N
XLogP2.15
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.07
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 131273968
methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 171024306
methyl 5-bromo-3-methoxy-2-methylbenzoate
CID 70807623
4-bromo-2-methoxycarbonyl-6-nitrophenolate
CID 7072360
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
methyl 3-bromo-5-fluoro-2-nitrobenzoate
CID 131273964
methyl 1-amino-5-methoxy-4-nitropyridin-1-ium-3-carboxylate
CID 166709547
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
methyl 3-chloro-5-methyl-2-nitrobenzoate
CID 134646508
methyl 3-amino-5-methoxy-4-nitrobenzoate
CID 171030677
methyl 4-bromo-5-chloro-3-fluoro-2-nitrobenzoate
CID 170388525
methyl 2-amino-4-bromo-6-methoxy-3-nitrobenzoate
CID 86648221

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-methoxy-2-nitrobenzoate?
The IUPAC name of methyl 5-bromo-3-methoxy-2-nitrobenzoate (CID 3527523) is methyl 5-bromo-3-methoxy-2-nitrobenzoate.
What is the SMILES notation for methyl 5-bromo-3-methoxy-2-nitrobenzoate?
The canonical SMILES for methyl 5-bromo-3-methoxy-2-nitrobenzoate is COC(=O)c1cc(Br)cc(OC)c1[N+](=O)[O-].
What is the InChIKey of methyl 5-bromo-3-methoxy-2-nitrobenzoate?
The InChIKey is LIWLUNKRDRBKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO5/c1-15-7-4-5(10)3-6(9(12)16-2)8(7)11(13)14/h3-4H,1-2H3.
What are the key properties of methyl 5-bromo-3-methoxy-2-nitrobenzoate?
methyl 5-bromo-3-methoxy-2-nitrobenzoate has a molecular weight of 290.07 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-methoxy-2-nitrobenzoate is sourced from PubChem (CID 3527523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).